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CHEMBLOCK-ZINC04342814

 MMsINC code: MMs00547664
Type: Ionized
Formula: C17H14NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2)C1C2CC(C1)C=C2
InChI:   InChI=1/C17H15NO2/c19-17(20)14-9-16(13-8-10-5-6-11(13)7-10)18-15-4-2-1-3-12(14)15/h1-6,9-11,13H,7-8H2,(H,19,20)/p-1/t10-,11+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.304 g/mol  logS: -3.61268  SlogP: 2.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831704  Sterimol/B1: 3.76578  Sterimol/B2: 3.85572  Sterimol/B3: 4.05694
  Sterimol/B4: 5.89086  Sterimol/L: 13.6049 
 
 Surface and Volume Properties
  Accessible surface: 477.256  Positive charged surface: 277.162  Negative charged surface: 195.066  Volume: 255.625
  Hydrophobic surface: 355.343  Hydrophilic surface: 121.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00547663
CHEMBLOCK-ZINC04342814